Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid

被引：3

作者：

Wei, Wen-mei ^{[1
]}

Zheng, Ren-hui ^{[2
]}

Wu, Yun-kai ^{[1
]}

Yang, Fan ^{[1
]}

Hong, Shi ^{[1
]}

机构：

[1] Anhui Med Univ, Coll Basic Med, Dept Chem, Hefei 230032, Peoples R China

[2] Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

来源：

CHINESE JOURNAL OF CHEMICAL PHYSICS | 2014年 / 27卷 / 06期

基金：

中国国家自然科学基金;

关键词：

Peroxynitric acid; Structure; Potential energy surface; Theoretical study; PERNITRIC ACID; IR PHOTOLYSIS; AB-INITIO; HO2NO2; PHOTODISSOCIATION; OH; THERMOCHEMISTRY; DECOMPOSITION; YIELDS;

D O I：

10.1063/1674-0068/27/06/659-662

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The lowest energy structures of peroxynitric acid have been studied with B3LYP/6-311++G(2d,2p) method. The potential energy surfaces (PES) along the ON and O-O bonds have been scanned at CCSD(T)/aug-cc-pVDZ level, respectively. The calculated results show that on the O-N PES, the O3-N4 bond length of the loose transition state is 2.82 angstrom and the corresponding energy barrier is 25.6 kcal/mol, while on the O-O PES, the loose transition state with of O2-O3 bond length of 2.35 angstrom has the energy barrier of 37.4 kcal/mol. Thus the primary reaction path for peroxynitric acid is the dissociation into HO2 and NO2.

引用

页码：659 / 662

页数：4

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